2-cyclopropyl-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 88465
• Molecular Formular: C7H7NOS
• Molecular Mass: 153.20158
• Monoisotopic Mass: 153.02483485
• SMILES: s1c(cnc1C1CC1)C=O
• Canonical SMILES: O=Cc1cnc(s1)C1CC1
• InChI: InChI=1S/C7H7NOS/c9-4-6-3-8-7(10-6)5-1-2-5/h3-5H,1-2H2
• InChIKey: ORNIFVGIJQCIMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 2-cyclopropyl-1,3-thiazole-5-carbaldehyde
• Synonyms: 2-cyclopropyl-1,3-thiazole-5-carbaldehyde; 2-Cyclopropyl-5-formyl-1,3-thiazole; 2-Cyclopropyl-1,3-thiazole-5-carboxaldehyde

Database IDs

• CAS Number: 877385-86-9
• MDL Number: MFCD14615179
• PubChem SID: 162075413
• PubChem CID: 45121688

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3797356
• LogD (pH = 7.4): 1.37984
• Log P: 1.3798413
• Molar Refractivity: 39.4744 cm^3
• Polarizability: 14.774406 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.353

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%